(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 405057
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(nc(on1)CN1C(CO)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: OCC1CCCCN1Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C18H25N3O5/c1-23-14-8-7-13(16(24-2)17(14)25-3)18-19-15(26-20-18)10-21-9-5-4-6-12(21)11-22/h7-8,12,22H,4-6,9-11H2,1-3H3
• InChIKey: DOGNIYLTBICNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.111869
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.029136775
• LogD (pH = 7.4): 1.572336
• Log P: 1.8231684
• 摩尔折射率: 107.449 cm^3
• 极化性: 37.619644 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.0
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 4